2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate

C19H12F4N4O4 — CID 164866699

IUPAC2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
SMILESO=C(OCC(F)(F)F)c1c(F)ccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C19H12F4N4O4/c20-13-3-2-10-6-11(31-15(10)14(13)18(29)30-9-19(21,22)23)7-25-17(28)12-8-26-27-5-1-4-24-16(12)27/h1-6,8H,7,9H2,(H,25,28)
InChIKeyWTXNHWKYMLCZAW-UHFFFAOYSA-N
MW436.32 g/mol
LogP3.26
Rot. Bonds5

About 2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate

2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164866699) has the molecular formula C19H12F4N4O4 and a molecular weight of 436.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
PubChem CID164866699
Molecular FormulaC19H12F4N4O4
Molecular Weight436.32 g/mol
Exact Mass436.08
IUPAC Name2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
SMILESO=C(OCC(F)(F)F)c1c(F)ccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C19H12F4N4O4/c20-13-3-2-10-6-11(31-15(10)14(13)18(29)30-9-19(21,22)23)7-25-17(28)12-8-26-27-5-1-4-24-16(12)27/h1-6,8H,7,9H2,(H,25,28)
InChIKeyWTXNHWKYMLCZAW-UHFFFAOYSA-N
XLogP3.26
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (CID 164866699) is 2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is O=C(OCC(F)(F)F)c1c(F)ccc2cc(CNC(=O)c3cnn4cccnc34)oc12.
What is the InChIKey of 2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is WTXNHWKYMLCZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4O4/c20-13-3-2-10-6-11(31-15(10)14(13)18(29)30-9-19(21,22)23)7-25-17(28)12-8-26-27-5-1-4-24-16(12)27/h1-6,8H,7,9H2,(H,25,28).
What are the key properties of 2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 436.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).